| General Information | |
|---|---|
| ZINC ID | ZINC000145033325 |
| Molecular Weight (Da) | 429 |
| SMILES | Cc1ccc2c(c1)oc1c(C(=O)NN3CCCC3)nn(-c3ccc(Cl)cc3Cl)c12 |
| Molecular Formula | C21Cl2N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.215 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 5.455 |
| Activity (Ki) in nM | 2691.53 |
| Polar Surface Area (PSA) | 63.3 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.901 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.85 |
| Xlogp3 | 5.67 |
| Wlogp | 4.75 |
| Mlogp | 4.28 |
| Silicos-it log p | 4.05 |
| Consensus log p | 4.52 |
| Esol log s | -6.27 |
| Esol solubility (mg/ml) | 0.000231 |
| Esol solubility (mol/l) | 0.00000053 |
| Esol class | Poorly sol |
| Ali log s | -6.76 |
| Ali solubility (mg/ml) | 0.0000739 |
| Ali solubility (mol/l) | 0.00000017 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.45 |
| Silicos-it solubility (mg/ml) | 0.0000151 |
| Silicos-it solubility (mol/l) | 3.52E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.525 |
| Logd | 4.497 |
| Logp | 4.974 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.35% |
| Vdss | 0.407 |
| Fu | 0.93% |
| Cyp1a2-inh | 0.26 |
| Cyp1a2-sub | 0.92 |
| Cyp2c19-inh | 0.827 |
| Cyp2c19-sub | 0.873 |
| Cl | 8.874 |
| T12 | 0.048 |
| H-ht | 0.973 |
| Dili | 0.983 |
| Roa | 0.782 |
| Fdamdd | 0.499 |
| Skinsen | 0.132 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.923 |
| Bcf | 1.428 |
| Igc50 | 4.5 |
| Lc50 | 5.689 |
| Lc50dm | 4.888 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.959 |
| Nr-aromatase | 0.925 |
| Nr-er | 0.696 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.777 |
| Sr-are | 0.892 |
| Sr-atad5 | 0.562 |
| Sr-hse | 0.549 |
| Sr-mmp | 0.893 |
| Sr-p53 | 0.941 |
| Vol | 397.251 |
| Dense | 1.078 |
| Flex | 0.154 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.491 |
| Synth | 2.687 |
| Fsp3 | 0.238 |
| Mce-18 | 62.308 |
| Natural product-likeness | -1.313 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |